data_global _name_of_contact_person 'Cara L. Nygren' _e-mail_of_contact_person 'chem9995@buffalo.edu' _authors'_names ; Cara L. Nygren Philip Coppens ; _authors'_address ; Department of Chemistry State University of New York at Buffalo Buffalo, NY 14260-3000, USA ; _crystallization_solvent 'hexane and dichloromethane' _journal_name 'private communication' data_c11 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C15 H23 N O2 S' _chemical_formula_sum 'C15 H23 N O2 S' _chemical_formula_weight 281.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.8490(2) _cell_length_b 14.1571(3) _cell_length_c 27.1001(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3011.34(12) _cell_formula_units_Z 8 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 6952 _cell_measurement_theta_min 2.67 _cell_measurement_theta_max 23.78 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.241 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1216 _exptl_absorpt_coefficient_mu 0.213 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.872 _exptl_absorpt_correction_T_max 0.987 _exptl_absorpt_process_details '(SADABS v2.10; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX2' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 32888 _diffrn_reflns_av_R_equivalents 0.0500 _diffrn_reflns_av_sigmaI/netI 0.0407 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 26.37 _reflns_number_total 6154 _reflns_number_gt 5419 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2004)' _computing_cell_refinement 'APEX2 (Bruker, 2004)' _computing_data_reduction 'SAINT-Plus (Bruker, 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.6359P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.05(5) _chemical_absolute_configuration ad _refine_ls_number_reflns 6154 _refine_ls_number_parameters 351 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0453 _refine_ls_R_factor_gt 0.0350 _refine_ls_wR_factor_ref 0.0813 _refine_ls_wR_factor_gt 0.0769 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C -0.0481(3) 0.79441(15) -0.00346(10) 0.0370(6) Uani 1 1 d . . . H1A H -0.1548 0.8237 0.0074 0.055 Uiso 1 1 calc R . . H1B H -0.0524 0.7836 -0.0392 0.055 Uiso 1 1 calc R . . H1C H 0.0475 0.8363 0.0043 0.055 Uiso 1 1 calc R . . C2 C -0.0245(3) 0.70090(15) 0.02290(9) 0.0254(5) Uani 1 1 d . . . C3 C 0.0416(3) 0.69872(14) 0.07042(8) 0.0242(5) Uani 1 1 d . . . H3 H 0.0687 0.7563 0.0867 0.029 Uiso 1 1 calc R . . C4 C 0.0684(3) 0.61371(14) 0.09436(8) 0.0210(4) Uani 1 1 d . . . H4 H 0.1140 0.6130 0.1268 0.025 Uiso 1 1 calc R . . C5 C 0.0282(3) 0.52917(14) 0.07071(8) 0.0182(4) Uani 1 1 d . . . C6 C -0.0417(2) 0.52994(14) 0.02351(8) 0.0207(4) Uani 1 1 d . . . H6 H -0.0717 0.4725 0.0076 0.025 Uiso 1 1 calc R . . C7 C -0.0670(3) 0.61600(14) 0.00012(8) 0.0229(5) Uani 1 1 d . . . H7 H -0.1142 0.6170 -0.0321 0.027 Uiso 1 1 calc R . . C8 C 0.2913(3) 0.35906(14) 0.03008(7) 0.0203(5) Uani 1 1 d . . . H8 H 0.1805 0.3658 0.0122 0.024 Uiso 1 1 calc R . . C9 C 0.4219(3) 0.42710(16) 0.00843(8) 0.0282(5) Uani 1 1 d . . . H9A H 0.4874 0.3968 -0.0185 0.034 Uiso 1 1 calc R . . H9B H 0.3660 0.4847 -0.0045 0.034 Uiso 1 1 calc R . . C10 C 0.5367(3) 0.45040(17) 0.05206(8) 0.0287(5) Uani 1 1 d . . . H10A H 0.5989 0.5102 0.0464 0.034 Uiso 1 1 calc R . . H10B H 0.6202 0.3992 0.0579 0.034 Uiso 1 1 calc R . . C11 C 0.4144(3) 0.45970(14) 0.09553(8) 0.0236(5) Uani 1 1 d . . . H11 H 0.3670 0.5253 0.0951 0.028 Uiso 1 1 calc R . . C12 C 0.3483(3) 0.25605(15) 0.02923(9) 0.0299(6) Uani 1 1 d . . . H12A H 0.4583 0.2501 0.0461 0.045 Uiso 1 1 calc R . . H12B H 0.3600 0.2349 -0.0050 0.045 Uiso 1 1 calc R . . H12C H 0.2634 0.2170 0.0461 0.045 Uiso 1 1 calc R . . C13 C 0.4880(3) 0.44223(17) 0.14657(9) 0.0324(6) Uani 1 1 d . . . H13 H 0.3931 0.4492 0.1709 0.039 Uiso 1 1 calc R . . C14 C 0.5626(4) 0.34441(18) 0.15324(9) 0.0399(6) Uani 1 1 d . . . H14A H 0.4755 0.2969 0.1458 0.060 Uiso 1 1 calc R . . H14B H 0.6010 0.3367 0.1874 0.060 Uiso 1 1 calc R . . H14C H 0.6595 0.3363 0.1308 0.060 Uiso 1 1 calc R . . C15 C 0.6202(3) 0.5183(2) 0.15819(11) 0.0484(7) Uani 1 1 d . . . H15A H 0.6583 0.5116 0.1924 0.073 Uiso 1 1 calc R . . H15B H 0.5692 0.5809 0.1536 0.073 Uiso 1 1 calc R . . H15C H 0.7179 0.5114 0.1360 0.073 Uiso 1 1 calc R . . C16 C -0.1045(3) 0.23654(16) 0.27878(8) 0.0295(5) Uani 1 1 d . . . H16A H -0.0220 0.2539 0.3044 0.044 Uiso 1 1 calc R . . H16B H -0.1993 0.2018 0.2938 0.044 Uiso 1 1 calc R . . H16C H -0.1480 0.2939 0.2629 0.044 Uiso 1 1 calc R . . C17 C -0.0187(3) 0.17510(14) 0.24077(8) 0.0214(5) Uani 1 1 d . . . C18 C 0.0133(3) 0.08027(14) 0.25013(8) 0.0206(4) Uani 1 1 d . . . H18 H -0.0163 0.0545 0.2813 0.025 Uiso 1 1 calc R . . C19 C 0.0873(3) 0.02284(14) 0.21503(7) 0.0194(4) Uani 1 1 d . . . H19 H 0.1081 -0.0419 0.2220 0.023 Uiso 1 1 calc R . . C20 C 0.1314(3) 0.06070(14) 0.16910(8) 0.0182(4) Uani 1 1 d . . . C21 C 0.1003(3) 0.15581(14) 0.15907(8) 0.0203(4) Uani 1 1 d . . . H21 H 0.1302 0.1818 0.1279 0.024 Uiso 1 1 calc R . . C22 C 0.0258(3) 0.21179(14) 0.19475(8) 0.0227(5) Uani 1 1 d . . . H22 H 0.0045 0.2765 0.1879 0.027 Uiso 1 1 calc R . . C23 C 0.5231(3) 0.08220(15) 0.13743(7) 0.0230(5) Uani 1 1 d . . . H23 H 0.4383 0.1325 0.1292 0.028 Uiso 1 1 calc R . . C24 C 0.5808(3) 0.09304(16) 0.19099(8) 0.0308(5) Uani 1 1 d . . . H24A H 0.6799 0.1360 0.1935 0.037 Uiso 1 1 calc R . . H24B H 0.4873 0.1176 0.2119 0.037 Uiso 1 1 calc R . . C25 C 0.6285(3) -0.00623(17) 0.20576(8) 0.0305(5) Uani 1 1 d . . . H25A H 0.6257 -0.0134 0.2421 0.037 Uiso 1 1 calc R . . H25B H 0.7441 -0.0222 0.1938 0.037 Uiso 1 1 calc R . . C26 C 0.4949(3) -0.06966(14) 0.18148(7) 0.0206(5) Uani 1 1 d . . . H26 H 0.3969 -0.0768 0.2048 0.025 Uiso 1 1 calc R . . C27 C 0.6668(3) 0.08402(17) 0.10030(9) 0.0306(5) Uani 1 1 d . . . H27A H 0.7549 0.0388 0.1102 0.046 Uiso 1 1 calc R . . H27B H 0.7158 0.1476 0.0989 0.046 Uiso 1 1 calc R . . H27C H 0.6228 0.0668 0.0677 0.046 Uiso 1 1 calc R . . C28 C 0.5557(3) -0.16806(16) 0.16659(8) 0.0308(6) Uani 1 1 d . . . H28 H 0.4545 -0.2031 0.1537 0.037 Uiso 1 1 calc R . . C29 C 0.6903(3) -0.16948(18) 0.12657(10) 0.0393(6) Uani 1 1 d . . . H29A H 0.6481 -0.1356 0.0975 0.059 Uiso 1 1 calc R . . H29B H 0.7159 -0.2350 0.1176 0.059 Uiso 1 1 calc R . . H29C H 0.7941 -0.1388 0.1387 0.059 Uiso 1 1 calc R . . C30 C 0.6174(3) -0.22039(17) 0.21286(9) 0.0388(6) Uani 1 1 d . . . H30A H 0.7133 -0.1861 0.2275 0.058 Uiso 1 1 calc R . . H30B H 0.6540 -0.2843 0.2038 0.058 Uiso 1 1 calc R . . H30C H 0.5241 -0.2243 0.2368 0.058 Uiso 1 1 calc R . . N1 N 0.2719(2) 0.39271(11) 0.08247(6) 0.0177(4) Uani 1 1 d . . . N2 N 0.4364(2) -0.01257(12) 0.13796(6) 0.0194(4) Uani 1 1 d . . . O1 O -0.03214(18) 0.34905(10) 0.08227(5) 0.0207(3) Uani 1 1 d . . . O2 O 0.0878(2) 0.44012(9) 0.15208(5) 0.0218(3) Uani 1 1 d . . . O3 O 0.17369(18) -0.10650(10) 0.13198(5) 0.0238(3) Uani 1 1 d . . . O4 O 0.21611(19) 0.03335(10) 0.07779(5) 0.0237(3) Uani 1 1 d . . . S1 S 0.08042(7) 0.42124(3) 0.100133(19) 0.01718(11) Uani 1 1 d . . . S2 S 0.23365(6) -0.01165(3) 0.124932(19) 0.01817(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0388(15) 0.0205(11) 0.0516(17) 0.0078(11) -0.0113(13) 0.0017(10) C2 0.0196(11) 0.0192(10) 0.0374(14) 0.0026(9) -0.0014(10) 0.0029(9) C3 0.0228(12) 0.0191(10) 0.0308(13) -0.0064(9) 0.0003(10) 0.0000(9) C4 0.0216(11) 0.0215(10) 0.0201(11) -0.0039(8) 0.0017(9) 0.0002(9) C5 0.0172(10) 0.0179(10) 0.0195(11) -0.0017(8) 0.0028(8) 0.0019(8) C6 0.0166(10) 0.0219(10) 0.0236(11) -0.0050(8) -0.0004(9) -0.0006(8) C7 0.0190(11) 0.0263(10) 0.0233(12) -0.0002(9) -0.0047(9) 0.0001(10) C8 0.0241(12) 0.0231(10) 0.0138(11) -0.0007(8) 0.0028(9) 0.0017(9) C9 0.0253(12) 0.0342(12) 0.0252(12) 0.0088(10) 0.0039(10) 0.0010(11) C10 0.0227(12) 0.0324(12) 0.0309(13) 0.0110(10) 0.0005(10) -0.0027(9) C11 0.0189(10) 0.0184(10) 0.0333(13) -0.0029(9) -0.0024(10) -0.0016(9) C12 0.0443(15) 0.0231(11) 0.0224(13) -0.0018(9) 0.0068(11) 0.0070(11) C13 0.0260(13) 0.0410(14) 0.0300(13) -0.0090(11) 0.0014(11) -0.0052(11) C14 0.0444(16) 0.0453(15) 0.0301(14) 0.0096(11) -0.0115(12) -0.0029(13) C15 0.0336(15) 0.0541(17) 0.0576(19) -0.0163(15) -0.0136(13) -0.0080(14) C16 0.0372(14) 0.0258(11) 0.0254(13) -0.0023(9) 0.0058(11) 0.0037(11) C17 0.0223(11) 0.0219(10) 0.0201(12) -0.0032(9) -0.0031(9) -0.0009(9) C18 0.0211(11) 0.0231(10) 0.0177(11) 0.0026(9) 0.0012(9) -0.0015(9) C19 0.0193(10) 0.0176(9) 0.0211(11) 0.0026(8) -0.0036(9) -0.0020(9) C20 0.0164(11) 0.0208(10) 0.0174(11) -0.0033(8) -0.0003(8) -0.0014(8) C21 0.0229(11) 0.0202(10) 0.0179(11) 0.0046(8) 0.0007(9) -0.0012(9) C22 0.0249(12) 0.0155(10) 0.0278(12) 0.0003(9) -0.0006(10) 0.0012(9) C23 0.0230(11) 0.0209(10) 0.0253(12) 0.0019(9) -0.0016(9) -0.0036(9) C24 0.0350(13) 0.0328(12) 0.0248(12) -0.0017(10) -0.0051(11) -0.0098(12) C25 0.0295(13) 0.0396(14) 0.0225(13) 0.0012(10) -0.0080(10) -0.0026(11) C26 0.0217(11) 0.0242(11) 0.0158(11) 0.0049(8) -0.0007(9) 0.0012(9) C27 0.0273(12) 0.0360(12) 0.0287(13) 0.0057(11) 0.0008(10) -0.0061(11) C28 0.0350(14) 0.0301(12) 0.0271(13) 0.0030(10) -0.0006(11) 0.0058(11) C29 0.0397(15) 0.0407(14) 0.0375(15) -0.0029(12) 0.0035(13) 0.0115(12) C30 0.0439(16) 0.0338(13) 0.0386(15) 0.0069(11) -0.0018(13) 0.0134(12) N1 0.0192(9) 0.0173(8) 0.0166(9) -0.0016(6) 0.0022(7) -0.0026(7) N2 0.0208(9) 0.0200(8) 0.0176(9) 0.0014(7) -0.0019(7) -0.0008(8) O1 0.0211(8) 0.0188(7) 0.0221(8) -0.0019(6) 0.0021(6) -0.0033(6) O2 0.0279(8) 0.0233(7) 0.0141(7) -0.0025(6) 0.0047(7) -0.0002(7) O3 0.0245(8) 0.0185(7) 0.0283(9) -0.0040(6) -0.0016(7) -0.0024(6) O4 0.0280(8) 0.0271(8) 0.0160(8) -0.0019(6) -0.0029(6) 0.0032(7) S1 0.0194(3) 0.0157(2) 0.0164(2) -0.00162(19) 0.0032(2) -0.0015(2) S2 0.0193(2) 0.0185(2) 0.0167(2) -0.0021(2) -0.0020(2) 0.0003(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.516(3) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.389(3) . ? C2 C7 1.392(3) . ? C3 C4 1.383(3) . ? C3 H3 0.9500 . ? C4 C5 1.394(3) . ? C4 H4 0.9500 . ? C5 C6 1.392(3) . ? C5 S1 1.772(2) . ? C6 C7 1.388(3) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 N1 1.505(2) . ? C8 C9 1.524(3) . ? C8 C12 1.526(3) . ? C8 H8 1.0000 . ? C9 C10 1.522(3) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.525(3) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 N1 1.509(3) . ? C11 C13 1.519(3) . ? C11 H11 1.0000 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.514(4) . ? C13 C15 1.529(3) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.507(3) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.389(3) . ? C17 C22 1.395(3) . ? C18 C19 1.379(3) . ? C18 H18 0.9500 . ? C19 C20 1.399(3) . ? C19 H19 0.9500 . ? C20 C21 1.395(3) . ? C20 S2 1.768(2) . ? C21 C22 1.380(3) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 N2 1.505(3) . ? C23 C27 1.511(3) . ? C23 C24 1.528(3) . ? C23 H23 1.0000 . ? C24 C25 1.508(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.529(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 N2 1.502(3) . ? C26 C28 1.527(3) . ? C26 H26 1.0000 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.514(3) . ? C28 C30 1.535(3) . ? C28 H28 1.0000 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? N1 S1 1.6281(18) . ? N2 S2 1.6302(17) . ? O1 S1 1.4350(14) . ? O2 S1 1.4340(14) . ? O3 S2 1.4356(14) . ? O4 S2 1.4341(15) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C7 118.80(19) . . ? C3 C2 C1 120.1(2) . . ? C7 C2 C1 121.1(2) . . ? C4 C3 C2 120.73(19) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C3 C4 C5 119.8(2) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? C6 C5 C4 120.34(19) . . ? C6 C5 S1 120.77(15) . . ? C4 C5 S1 118.77(16) . . ? C7 C6 C5 118.88(19) . . ? C7 C6 H6 120.6 . . ? C5 C6 H6 120.6 . . ? C6 C7 C2 121.4(2) . . ? C6 C7 H7 119.3 . . ? C2 C7 H7 119.3 . . ? N1 C8 C9 103.38(16) . . ? N1 C8 C12 110.27(17) . . ? C9 C8 C12 113.65(18) . . ? N1 C8 H8 109.8 . . ? C9 C8 H8 109.8 . . ? C12 C8 H8 109.8 . . ? C10 C9 C8 103.63(17) . . ? C10 C9 H9A 111.0 . . ? C8 C9 H9A 111.0 . . ? C10 C9 H9B 111.0 . . ? C8 C9 H9B 111.0 . . ? H9A C9 H9B 109.0 . . ? C9 C10 C11 104.27(18) . . ? C9 C10 H10A 110.9 . . ? C11 C10 H10A 110.9 . . ? C9 C10 H10B 110.9 . . ? C11 C10 H10B 110.9 . . ? H10A C10 H10B 108.9 . . ? N1 C11 C13 113.16(18) . . ? N1 C11 C10 103.35(16) . . ? C13 C11 C10 116.74(18) . . ? N1 C11 H11 107.7 . . ? C13 C11 H11 107.7 . . ? C10 C11 H11 107.7 . . ? C8 C12 H12A 109.5 . . ? C8 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C8 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 C11 113.85(19) . . ? C14 C13 C15 111.0(2) . . ? C11 C13 C15 109.3(2) . . ? C14 C13 H13 107.5 . . ? C11 C13 H13 107.5 . . ? C15 C13 H13 107.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 H16A 109.5 . . ? C17 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C17 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 C22 118.5(2) . . ? C18 C17 C16 120.9(2) . . ? C22 C17 C16 120.52(19) . . ? C19 C18 C17 121.33(19) . . ? C19 C18 H18 119.3 . . ? C17 C18 H18 119.3 . . ? C18 C19 C20 119.46(19) . . ? C18 C19 H19 120.3 . . ? C20 C19 H19 120.3 . . ? C21 C20 C19 120.00(19) . . ? C21 C20 S2 120.44(16) . . ? C19 C20 S2 119.52(16) . . ? C22 C21 C20 119.45(19) . . ? C22 C21 H21 120.3 . . ? C20 C21 H21 120.3 . . ? C21 C22 C17 121.23(19) . . ? C21 C22 H22 119.4 . . ? C17 C22 H22 119.4 . . ? N2 C23 C27 111.05(17) . . ? N2 C23 C24 102.38(16) . . ? C27 C23 C24 114.19(19) . . ? N2 C23 H23 109.7 . . ? C27 C23 H23 109.7 . . ? C24 C23 H23 109.7 . . ? C25 C24 C23 103.40(18) . . ? C25 C24 H24A 111.1 . . ? C23 C24 H24A 111.1 . . ? C25 C24 H24B 111.1 . . ? C23 C24 H24B 111.1 . . ? H24A C24 H24B 109.0 . . ? C24 C25 C26 105.25(18) . . ? C24 C25 H25A 110.7 . . ? C26 C25 H25A 110.7 . . ? C24 C25 H25B 110.7 . . ? C26 C25 H25B 110.7 . . ? H25A C25 H25B 108.8 . . ? N2 C26 C28 112.28(17) . . ? N2 C26 C25 103.39(17) . . ? C28 C26 C25 115.80(19) . . ? N2 C26 H26 108.4 . . ? C28 C26 H26 108.4 . . ? C25 C26 H26 108.4 . . ? C23 C27 H27A 109.5 . . ? C23 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C23 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 C26 114.8(2) . . ? C29 C28 C30 111.0(2) . . ? C26 C28 C30 108.86(19) . . ? C29 C28 H28 107.3 . . ? C26 C28 H28 107.3 . . ? C30 C28 H28 107.3 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C8 N1 C11 110.19(16) . . ? C8 N1 S1 116.70(13) . . ? C11 N1 S1 117.36(13) . . ? C26 N2 C23 110.44(15) . . ? C26 N2 S2 118.22(13) . . ? C23 N2 S2 115.62(13) . . ? O2 S1 O1 119.25(9) . . ? O2 S1 N1 107.32(9) . . ? O1 S1 N1 107.01(8) . . ? O2 S1 C5 106.88(9) . . ? O1 S1 C5 108.66(9) . . ? N1 S1 C5 107.16(9) . . ? O4 S2 O3 120.17(9) . . ? O4 S2 N2 106.87(9) . . ? O3 S2 N2 106.48(9) . . ? O4 S2 C20 107.58(9) . . ? O3 S2 C20 107.64(9) . . ? N2 S2 C20 107.54(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 C2 C3 C4 1.4(3) . . . . ? C1 C2 C3 C4 -178.1(2) . . . . ? C2 C3 C4 C5 -0.2(3) . . . . ? C3 C4 C5 C6 -1.2(3) . . . . ? C3 C4 C5 S1 174.75(17) . . . . ? C4 C5 C6 C7 1.5(3) . . . . ? S1 C5 C6 C7 -174.45(16) . . . . ? C5 C6 C7 C2 -0.2(3) . . . . ? C3 C2 C7 C6 -1.2(3) . . . . ? C1 C2 C7 C6 178.4(2) . . . . ? N1 C8 C9 C10 32.7(2) . . . . ? C12 C8 C9 C10 -86.8(2) . . . . ? C8 C9 C10 C11 -39.8(2) . . . . ? C9 C10 C11 N1 30.3(2) . . . . ? C9 C10 C11 C13 155.23(18) . . . . ? N1 C11 C13 C14 60.1(3) . . . . ? C10 C11 C13 C14 -59.7(3) . . . . ? N1 C11 C13 C15 -175.19(19) . . . . ? C10 C11 C13 C15 65.0(3) . . . . ? C22 C17 C18 C19 0.0(3) . . . . ? C16 C17 C18 C19 178.1(2) . . . . ? C17 C18 C19 C20 0.1(3) . . . . ? C18 C19 C20 C21 0.0(3) . . . . ? C18 C19 C20 S2 177.57(16) . . . . ? C19 C20 C21 C22 -0.1(3) . . . . ? S2 C20 C21 C22 -177.69(17) . . . . ? C20 C21 C22 C17 0.2(3) . . . . ? C18 C17 C22 C21 -0.1(3) . . . . ? C16 C17 C22 C21 -178.2(2) . . . . ? N2 C23 C24 C25 35.8(2) . . . . ? C27 C23 C24 C25 -84.3(2) . . . . ? C23 C24 C25 C26 -38.8(2) . . . . ? C24 C25 C26 N2 25.6(2) . . . . ? C24 C25 C26 C28 148.82(19) . . . . ? N2 C26 C28 C29 53.4(3) . . . . ? C25 C26 C28 C29 -65.1(3) . . . . ? N2 C26 C28 C30 178.51(19) . . . . ? C25 C26 C28 C30 60.1(3) . . . . ? C9 C8 N1 C11 -14.1(2) . . . . ? C12 C8 N1 C11 107.68(19) . . . . ? C9 C8 N1 S1 122.99(15) . . . . ? C12 C8 N1 S1 -115.18(17) . . . . ? C13 C11 N1 C8 -137.17(18) . . . . ? C10 C11 N1 C8 -10.0(2) . . . . ? C13 C11 N1 S1 86.0(2) . . . . ? C10 C11 N1 S1 -146.80(14) . . . . ? C28 C26 N2 C23 -128.29(19) . . . . ? C25 C26 N2 C23 -2.8(2) . . . . ? C28 C26 N2 S2 95.34(19) . . . . ? C25 C26 N2 S2 -139.13(15) . . . . ? C27 C23 N2 C26 101.8(2) . . . . ? C24 C23 N2 C26 -20.5(2) . . . . ? C27 C23 N2 S2 -120.62(17) . . . . ? C24 C23 N2 S2 117.10(16) . . . . ? C8 N1 S1 O2 173.29(13) . . . . ? C11 N1 S1 O2 -52.67(16) . . . . ? C8 N1 S1 O1 44.19(16) . . . . ? C11 N1 S1 O1 178.23(14) . . . . ? C8 N1 S1 C5 -72.21(15) . . . . ? C11 N1 S1 C5 61.83(16) . . . . ? C6 C5 S1 O2 -159.06(16) . . . . ? C4 C5 S1 O2 24.97(19) . . . . ? C6 C5 S1 O1 -29.15(19) . . . . ? C4 C5 S1 O1 154.87(16) . . . . ? C6 C5 S1 N1 86.15(18) . . . . ? C4 C5 S1 N1 -89.82(17) . . . . ? C26 N2 S2 O4 -170.16(14) . . . . ? C23 N2 S2 O4 55.66(15) . . . . ? C26 N2 S2 O3 -40.57(16) . . . . ? C23 N2 S2 O3 -174.75(14) . . . . ? C26 N2 S2 C20 74.57(16) . . . . ? C23 N2 S2 C20 -59.61(16) . . . . ? C21 C20 S2 O4 -20.1(2) . . . . ? C19 C20 S2 O4 162.33(16) . . . . ? C21 C20 S2 O3 -150.90(17) . . . . ? C19 C20 S2 O3 31.49(19) . . . . ? C21 C20 S2 N2 94.73(18) . . . . ? C19 C20 S2 N2 -82.88(18) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.282 _refine_diff_density_min -0.327 _refine_diff_density_rms 0.045